1.0 2016-09-30 23:18:19 UTC 2020-04-22 15:16:15 UTC BMDB0005774 BMDB05774 Endomorphin-2 Endomorphin 2 H-Tyr-pro-phe-phe-NH2 Tyrosyl-prolyl-phenylalanyl-phenylalaninamide Tyr-pro-phe-phe-NH2 (2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-3-phenylpropanimidate Endomorphin-2 L-Tyrosyl-L-prolyl-L-phenylalanyl-L-phenylalaninamide Tetrapeptide-15 C32H37N5O5 571.6667 571.279469319 (2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide (2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide 141801-26-5 N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1 XIJHWXXXIMEHKW-LJWNLINESA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Aromatic heteropolycyclic compounds 7-hydroxyisoflavone Isoflavonoids Isoflavonoids isoflavones methoxyisoflavone Solid melting_point 130 - 131 °C logp 1.93 ALOGPS logs -4.97 ALOGPS logp 1.8 ChemAxon pka_strongest_acidic 9.51 ChemAxon pka_strongest_basic 7.72 ChemAxon iupac (2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-phenylpropanamide ChemAxon average_mass 571.6667 ChemAxon mono_mass 571.279469319 ChemAxon smiles N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O ChemAxon formula C32H37N5O5 ChemAxon inchi InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1 ChemAxon inchikey XIJHWXXXIMEHKW-LJWNLINESA-N ChemAxon polar_surface_area 167.85 ChemAxon refractivity 157.74 ChemAxon polarizability 61.25 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 295432 Specdb::MsMs 295433 Specdb::MsMs 295434 Specdb::MsMs 336430 Specdb::MsMs 336431 Specdb::MsMs 336432 Specdb::MsMs 2456322 Specdb::MsMs 2456323 Specdb::MsMs 2456324 Specdb::MsMs 2479321 Specdb::MsMs 2479322 Specdb::MsMs 2479323 Specdb::CMs 13386 Specdb::CMs 38878 Specdb::CMs 282372 Specdb::CMs 369547 Specdb::CMs 369548 Specdb::CMs 369549 Specdb::CMs 369550 Specdb::CMs 369551 Specdb::CMs 369552 Specdb::CMs 369553 Specdb::CMs 369554 Specdb::CMs 369555 FDB023764 4470615 5311081 297398 Endomorphin-2 Shimizu, Yoshiro; Takahashi, Motohiro; Fukumizu, Atsuko; Tsuda, Yuko; Bryant, Sharon D.; Lazarus, Lawrence H.; Okada, Yoshio. Synthesis of endomorphin analogs and studies on the structure-opioid receptor-binding activity relationship. Peptide Science (1999), Volume Date 1998, 35th 197-200.